Merge pull request #18249 from nd996/20230630123756_new_pr_xtb660

{chem}[foss/2022a] xtb v6.6.0

easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a.eb

@@ -0,0 +1,49 @@
+easyblock = 'MesonNinja'
+
+name = 'xtb'
+version = '6.6.0'
+
+homepage = 'https://xtb-docs.readthedocs.io'
+description = """ xtb - An extended tight-binding semi-empirical program package. """
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+
+github_account = 'grimme-lab'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}]
+
+patches = ['xtb-6.6.0-foss-2022a_fix-custom-libraries.patch']
+
+checksums = [
+    '1845a9ba71c7bdb414e14ef3dad676728c31a2a94b26303551da57704c78a3e3',  # v6.6.0.tar.gz
+    # xtb-6.6.0-foss-2022a_fix-custom-libraries.patch
+    '4e2e21b13a8d71b6b5d29c586fb28423a0f9a9ad518ebdca18cf0fa0cf27bc6e',
+]
+
+builddependencies = [
+    ('Meson', '0.62.1'),
+    ('Ninja', '1.10.2'),
+    ('pkgconf', '1.8.0'),
+]
+
+configopts = "-Dlapack='custom' "
+configopts += "-Dcustom_libraries='flexiblas' "
+configopts += "--buildtype release "
+
+
+runtest = 'meson'
+testopts = 'test -C %(builddir)s/easybuild_obj -t 60'  # Ensure test don't timeout
+
+sanity_check_paths = {
+    'files': ['bin/xtb', 'include/xtb.h'] + ['lib/libxtb.%s' % e for e in ('a', SHLIB_EXT)],
+    'dirs': ['share'],
+}
+
+sanity_check_commands = ["xtb --help"]
+
+modextravars = {
+    'XTBHOME': '%(installdir)s',
+    'XTBPATH': '%(installdir)s',
+}
+
+moduleclass = 'chem'

easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a_fix-custom-libraries.patch

@@ -0,0 +1,26 @@
+From 2d82c0d639e77c12408244d1d0308dc322058b9c Mon Sep 17 00:00:00 2001
+From: Susi Lehtola <[email protected]>
+Date: Sat, 15 Apr 2023 19:10:19 +0300
+Subject: [PATCH] Restore support for custom lapack backend (#785)
+
+Signed-off-by: Susi Lehtola <[email protected]>
+---
+ meson/meson.build | 5 +++++
+ 1 file changed, 5 insertions(+)
+
+diff --git a/meson/meson.build b/meson/meson.build
+index 16bba9983..7c3192780 100644
+--- a/meson/meson.build
++++ b/meson/meson.build
+@@ -146,6 +146,11 @@ elif lapack_vendor == 'openblas'
+     lib_deps += lapack_dep
+   endif
+
++elif lapack_vendor == 'custom'
++  foreach lib: get_option('custom_libraries')
++    lib_deps += fc.find_library(lib)
++  endforeach
++
+ else
+   lapack_dep = dependency('lapack', required: false)
+   if not lapack_dep.found()